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Updates for the 2023.0.1 release.
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lohedges committed Nov 16, 2022
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15 changes: 15 additions & 0 deletions CHANGELOG
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devel branch:

[2023.0.1] Improve handling of HETATM and TER records in PDB files. Fix
SOMD selection issues following update to the 2023 API. Fix
writing of steps to SOMD simfile.dat (@fjclark). Throw
exception when CHAMBER format AMBER topology files are detected.
Expose toVector() method for the velocity property. Match
against inverted dihedral records of for A-B-C-A when building
GROMACS topologies. Fixed calling of static Py++ functions.
Build against conda-forge AmberTools and GROMACS packages as
host requirements, allowing users to create BioSimSpace
environments with or without these dependencies installed.
Insure CI is run against correct repository URL for forks.
Added the ability to search on whether or not a property exists.
Make sure searches are returned in MolIdx order. Ensure Sire
is built against packages with the "dev" label.

[2023.0.0] July 2023 - Updated Sire's API to a more pythonic style.
Module names are in lower case, e.g. `import Sire` becomes
`import sire`, or `import sire as sr`. Functions are in
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1 change: 1 addition & 0 deletions requirements_bss.txt
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Expand Up @@ -12,6 +12,7 @@ gromacs ; sys.platform != "win32"

# The following are actual BioSimSpace run-time requirements. Please update
# this list as new requirements are added.
alchemlyb ; python_version >= '3.8'
configargparse
kcombu_bss
ipywidgets<8
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2 changes: 1 addition & 1 deletion version.txt
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2023.0.0
2023.0.1

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